2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile

C10H8N4O — CID 103205059

IUPAC2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile
SMILESN#CC(CO)c1nnc2ccccc2n1
InChIInChI=1S/C10H8N4O/c11-5-7(6-15)10-12-8-3-1-2-4-9(8)13-14-10/h1-4,7,15H,6H2
InChIKeyAKPBYHLEVCBOID-UHFFFAOYSA-N
MW200.20 g/mol
LogP0.62
Rot. Bonds2

About 2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile

2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile (PubChem CID 103205059) has the molecular formula C10H8N4O and a molecular weight of 200.20 g/mol. Its IUPAC name is 2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile
PubChem CID103205059
Molecular FormulaC10H8N4O
Molecular Weight200.20 g/mol
Exact Mass200.07
IUPAC Name2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile
SMILESN#CC(CO)c1nnc2ccccc2n1
InChIInChI=1S/C10H8N4O/c11-5-7(6-15)10-12-8-3-1-2-4-9(8)13-14-10/h1-4,7,15H,6H2
InChIKeyAKPBYHLEVCBOID-UHFFFAOYSA-N
XLogP0.62
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-2-quinazolin-2-ylpropanenitrile
CID 114789796
3-amino-2-(1,2,4-benzotriazin-3-yl)propan-1-ol
CID 103205062
3-hydroxy-2-pyrimidin-2-ylpropanenitrile
CID 63215083
3-hydroxy-2-phenylpropanenitrile
CID 11008065
(2S)-3-hydroxy-2-naphthalen-1-ylpropanenitrile
CID 132595061
2-(4,6-dimethoxypyrimidin-2-yl)-3-hydroxypropanenitrile
CID 115355684
2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile
CID 15461889
3-[1,2,2-tris(1,2,4-benzotriazin-3-yl)ethenyl]-1,2,4-benzotriazine
CID 25068014
3-hydroxy-2-pyrazolo[1,5-a]pyrimidin-5-ylpropanenitrile
CID 115373174
(1R,2R)-1-quinoxalin-2-ylpropane-1,2,3-triol
CID 102524344
3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
CID 65313203
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile?
The IUPAC name of 2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile (CID 103205059) is 2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile.
What is the SMILES notation for 2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile?
The canonical SMILES for 2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile is N#CC(CO)c1nnc2ccccc2n1.
What is the InChIKey of 2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile?
The InChIKey is AKPBYHLEVCBOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O/c11-5-7(6-15)10-12-8-3-1-2-4-9(8)13-14-10/h1-4,7,15H,6H2.
What are the key properties of 2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile?
2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile has a molecular weight of 200.20 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-benzotriazin-3-yl)-3-hydroxypropanenitrile is sourced from PubChem (CID 103205059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).